smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(S(=O)(=O)[O-])ccn1 ZINC000002598993 342725945 /nfs/dbraw/zinc/72/59/45/342725945.db2.gz PBTQDTXOXWBXLC-UHFFFAOYSA-N -2 0 203.175 0.027 40 0 BCABRL O=C([O-])C(F)(CC1CCOCC1)C(=O)[O-] ZINC000585142648 343876774 /nfs/dbraw/zinc/87/67/74/343876774.db2.gz ROIHKYCXQJPJMV-UHFFFAOYSA-N -2 0 220.196 0.681 40 0 BCABRL O=C([O-])c1nc(C2CC2)[n-]c(=O)c1Cl ZINC000072319676 188288030 /nfs/dbraw/zinc/28/80/30/188288030.db2.gz BFVDWJIMPJYKGH-UHFFFAOYSA-N -2 0 214.608 0.999 40 0 BCABRL O=P([O-])([O-])Oc1ccc(NCCO)cc1 ZINC000005464929 384114862 /nfs/dbraw/zinc/11/48/62/384114862.db2.gz FKWAIWRWFXKFPX-UHFFFAOYSA-N -2 0 233.160 0.562 40 0 BCABRL O=C([O-])c1cn(-c2ccc(C(=O)[O-])cc2)nn1 ZINC000062268273 385096271 /nfs/dbraw/zinc/09/62/71/385096271.db2.gz QTPIYHPCHWYRJX-UHFFFAOYSA-N -2 0 233.183 0.664 40 0 BCABRL O=C([O-])c1cn(-c2cccc(C(=O)[O-])c2)nn1 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ZINC000001764311 346469318 /nfs/dbraw/zinc/46/93/18/346469318.db2.gz YYMLGCAOZHQBMT-UHNVWZDZSA-N -3 0 236.245 0.511 40 0 BCABRL CC[C@H](S[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000001764312 359632236 /nfs/dbraw/zinc/63/22/36/359632236.db2.gz YYMLGCAOZHQBMT-CRCLSJGQSA-N -3 0 236.245 0.511 40 0 BCABRL O=C([O-])CCC(=O)N[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000137449215 368345306 /nfs/dbraw/zinc/34/53/06/368345306.db2.gz OROBPYOTUOLDPV-JGVFFNPUSA-N -2 0 243.259 0.611 40 0 BCABRL O=C([O-])C(=Cc1ccccc1O)C(=O)[O-] ZINC000001688740 182416558 /nfs/dbraw/zinc/41/65/58/182416558.db2.gz JPTKOLSSGGTBDE-UHFFFAOYSA-N -2 0 208.169 0.945 40 0 BCABRL CCOC([O-])=NC(=S)N=c1[n-]nc[nH]1 ZINC000006349946 170240832 /nfs/dbraw/zinc/24/08/32/170240832.db2.gz XKAZAIVHEVHREV-UHFFFAOYSA-N -2 0 215.238 0.248 40 0 BCABRL O=C([O-])C1C(=O)N=C(Cc2ccccc2)N=C1[O-] ZINC000225007735 386163580 /nfs/dbraw/zinc/16/35/80/386163580.db2.gz JSLNQXCSGIJMBM-UHFFFAOYSA-N -2 0 246.222 0.765 40 0 BCABRL O=C([O-])[C@H]1SC(=S)S[C@@H]1C(=O)[O-] ZINC000062714291 388655092 /nfs/dbraw/zinc/65/50/92/388655092.db2.gz CNTITVNEMCAWDT-LWMBPPNESA-N -2 0 224.284 0.658 40 0 BCABRL Nc1cc(C(=O)[O-])cc(CC(=O)[O-])c1O ZINC000225724089 388842769 /nfs/dbraw/zinc/84/27/69/388842769.db2.gz HNIFCHDLCKNVKV-UHFFFAOYSA-N -2 0 211.173 0.300 40 0 BCABRL CC12C3[C@H]4C5[C@@H]3[C@@H]1C([C@H]42)[C@@H](C(=O)[O-])[C@H]5C(=O)[O-] ZINC000045070548 168074013 /nfs/dbraw/zinc/07/40/13/168074013.db2.gz VAENPYHEGNZHBI-UGWDCZSXSA-N -2 0 234.251 0.776 40 0 BCABRL C[C@]12CC[C@](C)(O1)[C@H](C(=O)[O-])[C@H]2C(=O)[O-] ZINC000095884244 176550064 /nfs/dbraw/zinc/55/00/64/176550064.db2.gz LOIACBOKCRBDOQ-AJSHEINVSA-N -2 0 214.217 0.729 40 0 BCABRL N#C[N-]S(=O)(=O)c1ccccc1C(=O)[O-] ZINC000033586161 343257583 /nfs/dbraw/zinc/25/75/83/343257583.db2.gz AUKIQDGZCUJZPZ-UHFFFAOYSA-N -2 0 226.213 0.144 40 0 BCABRL O=C([O-])[C@@H]1[C@@H]2C=C[C@@H]([C@@H]3C[C@@H]32)[C@@H]1C(=O)[O-] ZINC000013154768 346933511 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